Detailed information for compound 114299

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 410.264 | Formula: C20H16BrN3O2
  • H donors: 3 H acceptors: 2 LogP: 3.98 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc2c(c1)c(c[nH]2)C(=O)C(=O)NCCc1c[nH]c2c1cccc2
  • InChi: 1S/C20H16BrN3O2/c21-13-5-6-18-15(9-13)16(11-24-18)19(25)20(26)22-8-7-12-10-23-17-4-2-1-3-14(12)17/h1-6,9-11,23-24H,7-8H2,(H,22,26)
  • InChiKey: OQUMAUFVSGWHGB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi intermediate filament protein 0.0028 0.011 0.0756
Loa Loa (eye worm) hypothetical protein 0.0028 0.011 0.0427
Loa Loa (eye worm) hypothetical protein 0.0015 0 0.0002
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0127 0.0479
Mycobacterium tuberculosis Probable lipase LipE 0.0188 0.1458 0.1316
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0039 0.0198 0.0222
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0022 0.006 0.0231
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0039 0.0198 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0198 0.099
Echinococcus granulosus lamin 0.0028 0.011 0.0425
Mycobacterium tuberculosis Probable hydrolase 0.0188 0.1458 0.1316
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0039 0.0198 0.0222
Mycobacterium ulcerans lipoprotein LpqF 0.0067 0.0434 0.0365
Echinococcus granulosus inositol monophosphatase 1 0.0039 0.0198 0.0765
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0764 0.6309 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0188 0.1458 0.5643
Chlamydia trachomatis transglycolase/transpeptidase 0.0715 0.59 1
Brugia malayi beta-lactamase family protein 0.0188 0.1458 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0039 0.0198 0.0221
Mycobacterium ulcerans multidrug-transport integral membrane protein Mmr 0.0203 0.1583 0.2142
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0022 0.006 0.0229
Echinococcus multilocularis ubiquitin specific protease 41 0.0039 0.0198 0.0766
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.011 0.0427
Mycobacterium tuberculosis Probable esterase LipL 0.0188 0.1458 0.1316
Mycobacterium ulcerans multidrugs-transport integral membrane protein Mmr-like 0.0806 0.6662 1
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0039 0.0198 0.1361
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0188 0.1458 0.5644
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0198 0.099
Loa Loa (eye worm) beta-lactamase 0.0188 0.1458 0.5644
Trichomonas vaginalis D-aminoacylase, putative 0.0188 0.1458 0.2237
Schistosoma mansoni lamin 0.0028 0.011 0.0425
Echinococcus multilocularis snurportin 1 0.0322 0.2583 1
Schistosoma mansoni hypothetical protein 0.0177 0.1365 0.5283
Loa Loa (eye worm) hypothetical protein 0.0188 0.1458 0.5644
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.0139 0.1041 0.1305
Echinococcus granulosus nuclear factor of activated T cells 5 0.0077 0.0521 0.2016
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0238 0.1878 0.2789
Trypanosoma cruzi hypothetical protein, conserved 0.0188 0.1458 1
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0039 0.0198 0.0766
Onchocerca volvulus 0.0188 0.1458 1
Trypanosoma cruzi hypothetical protein, conserved 0.0188 0.1458 1
Schistosoma mansoni intermediate filament proteins 0.0028 0.011 0.0425
Echinococcus granulosus importin subunit beta 1 0.003 0.0127 0.0489
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0039 0.0198 0.0992
Echinococcus multilocularis beta LACTamase domain containing family member 0.0188 0.1458 0.5643
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.0198 0.0221
Echinococcus granulosus lamin dm0 0.0028 0.011 0.0425
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0467 0.3807 0.3704
Mycobacterium ulcerans hypothetical protein 0.0188 0.1458 0.1949
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0198 0.099
Mycobacterium leprae conserved hypothetical protein 0.0188 0.1458 0.2106
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0039 0.0198 0.9972
Schistosoma mansoni ran 0.0022 0.006 0.0229
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0039 0.0198 0.0992
Treponema pallidum penicillin-binding protein (pbp-1) 0.0715 0.59 0.0472
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0238 0.1878 0.1743
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0467 0.3807 0.5583
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0039 0.0198 0.0992
Mycobacterium ulcerans esterase/lipase LipP 0.0188 0.1458 0.1949
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0188 0.1458 0.1316
Schistosoma mansoni ran 0.0022 0.006 0.0229
Mycobacterium tuberculosis Probable lipase LipD 0.0188 0.1458 0.1316
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0039 0.0198 0.0766
Echinococcus multilocularis lamin 0.0028 0.011 0.0425
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.0067 0.0434 0.0439
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0039 0.0198 0.0766
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0186 0.1444 0.1302
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0039 0.0198 0.0766
Loa Loa (eye worm) inositol-1 0.0039 0.0198 0.0767
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0127 0.0479
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.0713 0.588 0.879
Brugia malayi Importin beta-1 subunit 0.003 0.0127 0.0869
Brugia malayi beta-lactamase family protein 0.0188 0.1458 1
Echinococcus multilocularis importin subunit beta 1 0.003 0.0127 0.0489
Schistosoma mansoni hypothetical protein 0.0322 0.2583 1
Loa Loa (eye worm) hypothetical protein 0.0188 0.1458 0.5644
Mycobacterium tuberculosis Conserved protein 0.0188 0.1458 0.1316
Plasmodium falciparum importin beta, putative 0.003 0.0127 1
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.0427 0.347 0.3361
Loa Loa (eye worm) hypothetical protein 0.0188 0.1458 0.5644
Onchocerca volvulus 0.0188 0.1458 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0127 0.049
Mycobacterium tuberculosis Conserved protein 0.0188 0.1458 0.1316
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0039 0.0198 0.0766
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0297 0.2375 0.2248
Echinococcus granulosus geminin 0.0177 0.1365 0.5283
Schistosoma mansoni inositol monophosphatase 0.0039 0.0198 0.0765
Leishmania major importin beta-1 subunit, putative 0.0024 0.0079 0.0136
Mycobacterium tuberculosis Conserved protein 0.0188 0.1458 0.1316
Trichomonas vaginalis penicillin-binding protein, putative 0.0188 0.1458 0.2237
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0198 0.099
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0186 0.1444 0.1928
Loa Loa (eye worm) hypothetical protein 0.0039 0.0198 0.0768
Trichomonas vaginalis D-aminoacylase, putative 0.0188 0.1458 0.2237
Brugia malayi beta-lactamase 0.0188 0.1458 1
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.0715 0.59 1
Echinococcus multilocularis musashi 0.0028 0.011 0.0425
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0039 0.0198 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0188 0.1458 0.1316
Loa Loa (eye worm) hypothetical protein 0.0028 0.0106 0.041
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0764 0.6309 0.9454
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0188 0.1458 1
Plasmodium vivax importin-beta 2, putative 0.003 0.0127 0.0479
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0427 0.347 0.5061
Loa Loa (eye worm) intermediate filament protein 0.0028 0.011 0.0427
Mycobacterium ulcerans lipase LipD 0.0188 0.1458 0.1949
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0022 0.006 0.0409
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.0139 0.1041 0.0892
Loa Loa (eye worm) hypothetical protein 0.0188 0.1458 0.5644
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0188 0.1458 0.1949
Toxoplasma gondii HEAT repeat-containing protein 0.003 0.0127 0.0479
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0198 0.0222
Trichomonas vaginalis esterase, putative 0.0188 0.1458 0.2237
Schistosoma mansoni hypothetical protein 0.0177 0.1365 0.5283
Toxoplasma gondii ABC1 family protein 0.0188 0.1458 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0039 0.0198 0.0992
Schistosoma mansoni inositol monophosphatase 0.0039 0.0198 0.0765
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0427 0.347 0.5379
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0186 0.1444 0.2083
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0039 0.0198 0.0766
Echinococcus multilocularis geminin 0.0177 0.1365 0.5283
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0188 0.1458 0.1316
Trypanosoma brucei hypothetical protein, conserved 0.0188 0.1458 1
Echinococcus granulosus ubiquitin specific protease 41 0.0039 0.0198 0.0766
Echinococcus granulosus GTP binding nuclear protein Ran 0.0022 0.006 0.0229
Loa Loa (eye worm) hypothetical protein 0.0188 0.1458 0.5644
Schistosoma mansoni lamin 0.0028 0.011 0.0425
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0077 0.0521 0.2016
Echinococcus multilocularis lamin dm0 0.0028 0.011 0.0425
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0188 0.1458 0.5643
Echinococcus multilocularis inositol monophosphatase 1 0.0039 0.0198 0.0765
Trichomonas vaginalis D-aminoacylase, putative 0.0188 0.1458 0.2237
Trichomonas vaginalis conserved hypothetical protein 0.0764 0.6309 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0079 0.003
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0188 0.1458 0.5643
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0039 0.0198 0.099
Plasmodium vivax hypothetical protein, conserved 0.0188 0.1458 1
Brugia malayi Inositol-1 0.0039 0.0198 0.1358
Echinococcus granulosus intermediate filament protein 0.0028 0.011 0.0425
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.0198 0.0221
Loa Loa (eye worm) hypothetical protein 0.0188 0.1458 0.5644
Treponema pallidum penicillin-binding protein (pbp-2) 0.0764 0.6309 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0079 0.003
Leishmania major hypothetical protein, conserved 0.0188 0.1458 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0322 0.2583 1
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0467 0.3807 0.5929
Mycobacterium ulcerans beta-lactamase 0.0188 0.1458 0.1949
Entamoeba histolytica hypothetical protein 0.0024 0.0079 0.137
Trichomonas vaginalis importin beta-1, putative 0.0024 0.0079 0.003
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.0079 0.0136
Schistosoma mansoni importin beta-1 0.003 0.0127 0.0489
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.0067 0.0434 0.0274
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.011 0.0756
Onchocerca volvulus 0.0188 0.1458 1
Echinococcus granulosus snurportin 1 0.0322 0.2583 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0188 0.1458 0.2237
Trypanosoma brucei beta lactamase 0.0067 0.0434 0.2675
Mycobacterium leprae Probable lipase LipE 0.0188 0.1458 0.2106
Brugia malayi RNA, U transporter 1 0.0086 0.0595 0.408

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 100 uM Cytotoxicity against human HeLa cells after 48 hrs by MTT assay ChEMBL. 27173802
Inhibition (binding) = 62 % In vitro inhibition of specific binding of [3H]-flunitrazepam to benzodiazepine receptor in bovine cerebral cortex membrane at a concentration of 10 uM. ChEMBL. 1319492
Inhibition (binding) = 62 % In vitro inhibition of specific binding of [3H]-flunitrazepam to benzodiazepine receptor in bovine cerebral cortex membrane at a concentration of 10 uM. ChEMBL. 1319492
IZ (functional) = 16 mm Antibacterial activity against Escherichia coli after 18 to 24 hrs by microbroth dilution method ChEMBL. 27173802

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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